2-methylpropyl carbonofluoridate

C5H9FO2 — CID 12545974

IUPAC2-methylpropyl carbonofluoridate
SMILESCC(C)COC(=O)F
InChIInChI=1S/C5H9FO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKeyZEZLBMOADGWUOP-UHFFFAOYSA-N
MW120.12 g/mol
LogP1.75
Rot. Bonds2

About 2-methylpropyl carbonofluoridate

2-methylpropyl carbonofluoridate (PubChem CID 12545974) has the molecular formula C5H9FO2 and a molecular weight of 120.12 g/mol. Its IUPAC name is 2-methylpropyl carbonofluoridate.

Molecular Properties

Compound Name2-methylpropyl carbonofluoridate
PubChem CID12545974
Molecular FormulaC5H9FO2
Molecular Weight120.12 g/mol
Exact Mass120.06
IUPAC Name2-methylpropyl carbonofluoridate
SMILESCC(C)COC(=O)F
InChIInChI=1S/C5H9FO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKeyZEZLBMOADGWUOP-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl carbonofluoridate?
The IUPAC name of 2-methylpropyl carbonofluoridate (CID 12545974) is 2-methylpropyl carbonofluoridate.
What is the SMILES notation for 2-methylpropyl carbonofluoridate?
The canonical SMILES for 2-methylpropyl carbonofluoridate is CC(C)COC(=O)F.
What is the InChIKey of 2-methylpropyl carbonofluoridate?
The InChIKey is ZEZLBMOADGWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3.
What are the key properties of 2-methylpropyl carbonofluoridate?
2-methylpropyl carbonofluoridate has a molecular weight of 120.12 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl carbonofluoridate is sourced from PubChem (CID 12545974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).